# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Br2 Cu K O6'
_chemical_formula_weight         526.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7518(11)
_cell_length_b                   8.3464(10)
_cell_length_c                   13.8610(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.934(2)
_cell_angle_gamma                90.00
_cell_volume                     986.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1516
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      23.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2543
_exptl_absorpt_correction_T_max  0.2860
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3658
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1742
_reflns_number_gt                1346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0685P)²+1.5544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1742
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.0000 1.0000 0.0000 0.0436(4) Uani 1 2 d S . .
Br1 Br 0.82532(9) 0.65632(8) 0.04464(6) 0.0772(3) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.5000 0.0000 0.0542(3) Uani 1 2 d S . .
O1 O 1.2462(4) 0.8826(5) 0.1489(3) 0.0556(10) Uani 1 1 d . . .
O2 O 0.9966(5) 1.0548(5) 0.2006(3) 0.0555(10) Uani 1 1 d . . .
O3 O 0.7226(4) 1.1056(4) 0.0480(3) 0.0553(10) Uani 1 1 d . . .
C1 C 1.2514(9) 0.9440(9) 0.2451(5) 0.0725(19) Uani 1 1 d . . .
H1A H 1.2913 1.0528 0.2501 0.087 Uiso 1 1 calc R . .
H1B H 1.3210 0.8790 0.2941 0.087 Uiso 1 1 calc R . .
C2 C 1.0930(9) 0.9415(9) 0.2634(4) 0.0701(18) Uani 1 1 d . . .
H2A H 1.0486 0.8350 0.2506 0.084 Uiso 1 1 calc R . .
H2B H 1.0972 0.9677 0.3322 0.084 Uiso 1 1 calc R . .
C3 C 0.8389(8) 1.0567(8) 0.2144(5) 0.0657(17) Uani 1 1 d . . .
H3A H 0.8387 1.0882 0.2818 0.079 Uiso 1 1 calc R . .
H3B H 0.7934 0.9505 0.2031 0.079 Uiso 1 1 calc R . .
C4 C 0.7467(7) 1.1708(7) 0.1444(5) 0.0642(17) Uani 1 1 d . . .
H4A H 0.6466 1.1903 0.1613 0.077 Uiso 1 1 calc R . .
H4B H 0.8021 1.2720 0.1473 0.077 Uiso 1 1 calc R . .
C5 C 0.6237(7) 1.1997(8) -0.0251(6) 0.0691(18) Uani 1 1 d . . .
H5A H 0.6690 1.3053 -0.0277 0.083 Uiso 1 1 calc R . .
H5B H 0.5220 1.2121 -0.0092 0.083 Uiso 1 1 calc R . .
C6 C 0.6062(7) 1.1186(9) -0.1222(6) 0.073(2) Uani 1 1 d . . .
H6A H 0.5696 1.0097 -0.1178 0.088 Uiso 1 1 calc R . .
H6B H 0.5297 1.1750 -0.1721 0.088 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.800(4) . ?
K1 O3 2.800(4) 3_775 ?
K1 O1 2.805(4) . ?
K1 O1 2.805(4) 3_775 ?
K1 O2 2.824(4) . ?
K1 O2 2.824(4) 3_775 ?
K1 Br1 3.3722(8) 3_775 ?
K1 Br1 3.3722(8) . ?
Br1 Cu1 2.2012(7) . ?
Cu1 Br1 2.2012(7) 3_765 ?
O1 C1 1.420(8) . ?
O1 C6 1.422(8) 3_775 ?
O2 C2 1.427(8) . ?
O2 C3 1.435(7) . ?
O3 C4 1.414(7) . ?
O3 C5 1.414(7) . ?
C1 C2 1.465(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.467(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.483(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.422(8) 3_775 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O3 180.00(16) . 3_775 ?
O3 K1 O1 119.95(12) . . ?
O3 K1 O1 60.05(12) 3_775 . ?
O3 K1 O1 60.05(12) . 3_775 ?
O3 K1 O1 119.95(12) 3_775 3_775 ?
O1 K1 O1 180.0 . 3_775 ?
O3 K1 O2 60.94(12) . . ?
O3 K1 O2 119.06(12) 3_775 . ?
O1 K1 O2 60.53(12) . . ?
O1 K1 O2 119.47(12) 3_775 . ?
O3 K1 O2 119.06(12) . 3_775 ?
O3 K1 O2 60.94(12) 3_775 3_775 ?
O1 K1 O2 119.47(12) . 3_775 ?
O1 K1 O2 60.53(12) 3_775 3_775 ?
O2 K1 O2 180.00(2) . 3_775 ?
O3 K1 Br1 103.21(8) . 3_775 ?
O3 K1 Br1 76.79(8) 3_775 3_775 ?
O1 K1 Br1 97.29(8) . 3_775 ?
O1 K1 Br1 82.71(8) 3_775 3_775 ?
O2 K1 Br1 98.50(8) . 3_775 ?
O2 K1 Br1 81.50(8) 3_775 3_775 ?
O3 K1 Br1 76.79(8) . . ?
O3 K1 Br1 103.21(8) 3_775 . ?
O1 K1 Br1 82.71(8) . . ?
O1 K1 Br1 97.29(8) 3_775 . ?
O2 K1 Br1 81.50(8) . . ?
O2 K1 Br1 98.50(8) 3_775 . ?
Br1 K1 Br1 180.0 3_775 . ?
Cu1 Br1 K1 94.63(2) . . ?
Br1 Cu1 Br1 180.00(4) . 3_765 ?
C1 O1 C6 114.0(5) . 3_775 ?
C1 O1 K1 115.0(4) . . ?
C6 O1 K1 113.8(3) 3_775 . ?
C2 O2 C3 112.3(5) . . ?
C2 O2 K1 111.0(3) . . ?
C3 O2 K1 110.8(3) . . ?
C4 O3 C5 113.7(5) . . ?
C4 O3 K1 113.1(3) . . ?
C5 O3 K1 115.4(3) . . ?
O1 C1 C2 109.0(5) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 109.7(5) . . ?
O2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C4 108.8(5) . . ?
O2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 C3 108.6(5) . . ?
O3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C6 108.6(5) . . ?
O3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
O3 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
O1 C6 C5 108.9(5) 3_775 . ?
O1 C6 H6A 109.9 3_775 . ?
C5 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 3_775 . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 989694'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cl2 Cu K O6'
_chemical_formula_weight         437.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7001(8)
_cell_length_b                   8.1573(7)
_cell_length_c                   13.8280(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.880(2)
_cell_angle_gamma                90.00
_cell_volume                     956.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1638
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      23.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5167
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1695
_reflns_number_gt                1243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0169P)²+0.3575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0070(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1695
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.0000 0.5000 0.5000 0.04853(18) Uani 1 2 d S . .
O1 O 0.99314(18) 0.55158(18) 0.70140(11) 0.0570(4) Uani 1 1 d . . .
O2 O 0.72016(17) 0.60706(18) 0.54646(12) 0.0582(4) Uani 1 1 d . . .
O3 O 0.75476(17) 0.62327(19) 0.35050(11) 0.0586(4) Uani 1 1 d . . .
Cu1 Cu 1.0000 0.0000 0.5000 0.06251(17) Uani 1 2 d S . .
Cl1 Cl 0.83366(8) 0.15526(8) 0.54111(6) 0.0828(2) Uani 1 1 d . . .
C1 C 0.8359(3) 0.5537(3) 0.71395(18) 0.0664(7) Uani 1 1 d . . .
H1A H 0.8346 0.5852 0.7814 0.080 Uiso 1 1 calc R . .
H1B H 0.7900 0.4452 0.7019 0.080 Uiso 1 1 calc R . .
C2 C 0.7432(3) 0.6723(3) 0.64331(19) 0.0661(7) Uani 1 1 d . . .
H2A H 0.6421 0.6919 0.6599 0.079 Uiso 1 1 calc R . .
H2B H 0.7991 0.7758 0.6470 0.079 Uiso 1 1 calc R . .
C3 C 0.6199(3) 0.7036(3) 0.4734(2) 0.0718(7) Uani 1 1 d . . .
H3A H 0.6637 0.8126 0.4717 0.086 Uiso 1 1 calc R . .
H3B H 0.5167 0.7135 0.4887 0.086 Uiso 1 1 calc R . .
C4 C 0.6061(3) 0.6218(3) 0.3763(2) 0.0734(8) Uani 1 1 d . . .
H4A H 0.5708 0.5097 0.3800 0.088 Uiso 1 1 calc R . .
H4B H 0.5291 0.6787 0.3259 0.088 Uiso 1 1 calc R . .
C5 C 0.7508(3) 0.5618(3) 0.25389(18) 0.0709(7) Uani 1 1 d . . .
H5A H 0.6812 0.6285 0.2048 0.085 Uiso 1 1 calc R . .
H5B H 0.7111 0.4502 0.2482 0.085 Uiso 1 1 calc R . .
C6 C 1.0875(3) 0.4343(3) 0.76358(17) 0.0706(7) Uani 1 1 d . . .
H6A H 1.0427 0.3258 0.7492 0.085 Uiso 1 1 calc R . .
H6B H 1.0904 0.4591 0.8326 0.085 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.7929(14) . ?
K1 O2 2.7929(14) 3_766 ?
K1 O3 2.8054(14) . ?
K1 O3 2.8055(14) 3_766 ?
K1 O1 2.8303(14) . ?
K1 O1 2.8304(14) 3_766 ?
K1 Cl1 3.2699(7) . ?
K1 Cl1 3.2700(7) 3_766 ?
O1 C1 1.417(3) . ?
O1 C6 1.419(3) . ?
O2 C2 1.413(3) . ?
O2 C3 1.417(3) . ?
O3 C4 1.416(3) . ?
O3 C5 1.420(3) . ?
Cu1 Cl1 2.0948(7) 3_756 ?
Cu1 Cl1 2.0948(7) . ?
C1 C2 1.480(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.480(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.480(3) 3_766 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C5 1.480(3) 3_766 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O2 180.00(6) . 3_766 ?
O2 K1 O3 59.91(5) . . ?
O2 K1 O3 120.09(5) 3_766 . ?
O2 K1 O3 120.09(5) . 3_766 ?
O2 K1 O3 59.91(5) 3_766 3_766 ?
O3 K1 O3 179.999(1) . 3_766 ?
O2 K1 O1 61.09(5) . . ?
O2 K1 O1 118.91(5) 3_766 . ?
O3 K1 O1 119.50(5) . . ?
O3 K1 O1 60.50(5) 3_766 . ?
O2 K1 O1 118.91(5) . 3_766 ?
O2 K1 O1 61.08(5) 3_766 3_766 ?
O3 K1 O1 60.50(5) . 3_766 ?
O3 K1 O1 119.50(5) 3_766 3_766 ?
O1 K1 O1 180.00(6) . 3_766 ?
O2 K1 Cl1 77.68(3) . . ?
O2 K1 Cl1 102.32(3) 3_766 . ?
O3 K1 Cl1 98.22(3) . . ?
O3 K1 Cl1 81.78(3) 3_766 . ?
O1 K1 Cl1 81.35(3) . . ?
O1 K1 Cl1 98.65(3) 3_766 . ?
O2 K1 Cl1 102.32(3) . 3_766 ?
O2 K1 Cl1 77.68(3) 3_766 3_766 ?
O3 K1 Cl1 81.78(3) . 3_766 ?
O3 K1 Cl1 98.22(3) 3_766 3_766 ?
O1 K1 Cl1 98.65(3) . 3_766 ?
O1 K1 Cl1 81.35(3) 3_766 3_766 ?
Cl1 K1 Cl1 180.00(3) . 3_766 ?
C1 O1 C6 112.21(18) . . ?
C1 O1 K1 110.80(12) . . ?
C6 O1 K1 111.08(13) . . ?
C2 O2 C3 113.62(19) . . ?
C2 O2 K1 112.90(13) . . ?
C3 O2 K1 116.08(13) . . ?
C4 O3 C5 113.67(19) . . ?
C4 O3 K1 113.50(13) . . ?
C5 O3 K1 114.94(13) . . ?
Cl1 Cu1 Cl1 179.999(1) 3_756 . ?
Cu1 Cl1 K1 96.52(2) . . ?
O1 C1 C2 109.05(19) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 108.68(19) . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C4 108.0(2) . . ?
O2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
O2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 109.3(2) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 C6 108.7(2) . 3_766 ?
O3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 3_766 . ?
O3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 3_766 . ?
H5A C5 H5B 108.3 . . ?
O1 C6 C5 109.2(2) . 3_766 ?
O1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 3_766 . ?
O1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 3_766 . ?
H6A C6 H6B 108.3 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.034




_database_code_depnum_ccdc_archive 'CCDC 989695'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 Cu I2 K O6'
_chemical_formula_weight         668.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.382(5)
_cell_length_b                   9.764(4)
_cell_length_c                   12.821(5)
_cell_angle_alpha                92.459(5)
_cell_angle_beta                 93.353(6)
_cell_angle_gamma                109.055(5)
_cell_volume                     1105.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2409
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3354
_exptl_absorpt_correction_T_max  0.3707
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11814
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3895
_reflns_number_gt                3288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0186P)²+1.7778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3895
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4742(3) 0.5351(3) 0.3270(2) 0.0434(6) Uani 1 1 d . . .
O2 O 0.7174(3) 0.4877(3) 0.27342(19) 0.0396(6) Uani 1 1 d . . .
O3 O 0.8361(3) 0.5641(3) 0.0822(2) 0.0426(6) Uani 1 1 d . . .
O4 O 0.6467(3) 0.6469(3) -0.0698(2) 0.0444(6) Uani 1 1 d . . .
O5 O 0.4770(3) 0.8106(3) 0.03094(19) 0.0412(6) Uani 1 1 d . . .
O6 O 0.3411(3) 0.7079(3) 0.21573(19) 0.0414(6) Uani 1 1 d . . .
Cu3 Cu 0.95477(7) 1.00093(7) 0.39421(5) 0.06533(19) Uani 1 1 d . . .
I1 I 0.87298(5) 1.01053(4) 0.20556(3) 0.07399(15) Uani 1 1 d . . .
I2 I 0.99075(4) 1.21700(4) 0.52804(2) 0.06276(13) Uani 1 1 d . . .
K1 K 0.59439(10) 0.64512(11) 0.14853(7) 0.0489(2) Uani 1 1 d . . .
C1 C 0.4897(4) 0.4059(4) 0.3549(3) 0.0385(9) Uani 1 1 d . . .
C2 C 0.3844(6) 0.3014(5) 0.4045(4) 0.0539(11) Uani 1 1 d . . .
H2A H 0.308(5) 0.314(5) 0.419(3) 0.048(14) Uiso 1 1 d . . .
C3 C 0.4089(6) 0.1732(5) 0.4268(4) 0.0608(13) Uani 1 1 d . . .
H3A H 0.338(5) 0.110(5) 0.453(3) 0.054(13) Uiso 1 1 d . . .
C4 C 0.5377(6) 0.1504(5) 0.4018(3) 0.0572(12) Uani 1 1 d . . .
H4A H 0.556(5) 0.063(5) 0.418(4) 0.066(14) Uiso 1 1 d . . .
C5 C 0.6464(5) 0.2539(4) 0.3523(3) 0.0463(10) Uani 1 1 d . . .
H5A H 0.738(5) 0.240(4) 0.337(3) 0.044(11) Uiso 1 1 d . . .
C6 C 0.6217(4) 0.3811(4) 0.3274(3) 0.0377(8) Uani 1 1 d . . .
C7 C 0.8570(4) 0.4706(5) 0.2473(3) 0.0422(9) Uani 1 1 d . . .
H7A H 0.838(4) 0.375(5) 0.212(3) 0.047(11) Uiso 1 1 d . . .
H7B H 0.924(4) 0.481(4) 0.308(3) 0.041(10) Uiso 1 1 d . . .
C8 C 0.9290(5) 0.5880(5) 0.1773(3) 0.0450(10) Uani 1 1 d . . .
H8A H 0.945(4) 0.682(4) 0.207(3) 0.042(11) Uiso 1 1 d . . .
H8B H 1.026(5) 0.584(4) 0.165(3) 0.048(11) Uiso 1 1 d . . .
C9 C 0.8974(5) 0.6654(5) 0.0063(3) 0.0473(10) Uani 1 1 d . . .
H9A H 0.993(5) 0.651(4) -0.011(3) 0.054(12) Uiso 1 1 d . . .
H9B H 0.915(5) 0.758(5) 0.031(3) 0.055(13) Uiso 1 1 d . . .
C10 C 0.7889(5) 0.6294(5) -0.0887(3) 0.0474(10) Uani 1 1 d . . .
H10A H 0.830(5) 0.682(5) -0.145(3) 0.055(13) Uiso 1 1 d . . .
H10B H 0.767(5) 0.527(5) -0.113(3) 0.050(11) Uiso 1 1 d . . .
C11 C 0.6357(5) 0.7830(5) -0.0999(4) 0.0454(10) Uani 1 1 d . . .
H11A H 0.651(4) 0.790(4) -0.171(3) 0.044(11) Uiso 1 1 d . . .
H11B H 0.708(4) 0.859(4) -0.067(3) 0.038(11) Uiso 1 1 d . . .
C12 C 0.4838(5) 0.7887(5) -0.0784(3) 0.0441(9) Uani 1 1 d . . .
H12A H 0.459(4) 0.865(4) -0.116(3) 0.033(9) Uiso 1 1 d . . .
H12B H 0.406(4) 0.702(4) -0.104(3) 0.032(9) Uiso 1 1 d . . .
C13 C 0.3351(5) 0.8199(5) 0.0578(3) 0.0442(9) Uani 1 1 d . . .
H13A H 0.253(5) 0.726(5) 0.035(3) 0.049(11) Uiso 1 1 d . . .
H13B H 0.319(4) 0.903(4) 0.025(3) 0.041(10) Uiso 1 1 d . . .
C14 C 0.3392(6) 0.8396(5) 0.1737(4) 0.0478(10) Uani 1 1 d . . .
H14A H 0.430(5) 0.916(4) 0.201(3) 0.043(11) Uiso 1 1 d . . .
H14B H 0.255(5) 0.857(5) 0.196(3) 0.062(14) Uiso 1 1 d . . .
C15 C 0.3623(6) 0.7179(5) 0.3273(3) 0.0487(10) Uani 1 1 d . . .
H15A H 0.288(5) 0.750(4) 0.355(3) 0.046(11) Uiso 1 1 d . . .
H15B H 0.461(5) 0.791(4) 0.349(3) 0.046(11) Uiso 1 1 d . . .
C16 C 0.3489(5) 0.5723(5) 0.3628(3) 0.0464(10) Uani 1 1 d . . .
H16A H 0.349(4) 0.570(4) 0.436(3) 0.045(11) Uiso 1 1 d . . .
H16B H 0.256(5) 0.500(4) 0.337(3) 0.042(11) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.377(4) . ?
O1 C16 1.432(5) . ?
O1 K1 2.717(3) . ?
O2 C6 1.375(4) . ?
O2 C7 1.430(4) . ?
O2 K1 2.722(3) . ?
O3 C8 1.421(5) . ?
O3 C9 1.426(5) . ?
O3 K1 2.798(3) . ?
O4 C11 1.433(5) . ?
O4 C10 1.432(5) . ?
O4 K1 2.871(3) . ?
O4 K1 3.088(3) 2_665 ?
O5 C12 1.418(5) . ?
O5 C13 1.424(5) . ?
O5 K1 2.697(3) . ?
O6 C14 1.421(5) . ?
O6 C15 1.427(5) . ?
O6 K1 2.812(3) . ?
Cu3 I1 2.5093(11) . ?
Cu3 I2 2.5720(11) 2_776 ?
Cu3 I2 2.5818(10) . ?
Cu3 Cu3 2.7972(16) 2_776 ?
I1 K1 3.6823(16) . ?
I2 Cu3 2.5720(11) 2_776 ?
K1 O4 3.088(3) 2_665 ?
K1 C8 3.366(5) . ?
K1 C9 3.423(5) . ?
K1 C15 3.457(4) . ?
K1 C11 3.504(5) . ?
K1 C14 3.529(5) . ?
C1 C2 1.375(6) . ?
C1 C6 1.399(5) . ?
C2 C3 1.383(7) . ?
C2 H2A 0.80(4) . ?
C3 C4 1.352(7) . ?
C3 H3A 0.85(4) . ?
C4 C5 1.387(6) . ?
C4 H4A 0.95(5) . ?
C5 C6 1.382(5) . ?
C5 H5A 0.94(4) . ?
C7 C8 1.493(6) . ?
C7 H7A 0.98(4) . ?
C7 H7B 0.95(4) . ?
C8 H8A 0.94(4) . ?
C8 H8B 0.94(4) . ?
C9 C10 1.493(6) . ?
C9 H9A 0.99(4) . ?
C9 H9B 0.90(4) . ?
C10 H10A 0.93(4) . ?
C10 H10B 0.99(4) . ?
C11 C12 1.485(6) . ?
C11 H11A 0.93(4) . ?
C11 H11B 0.89(4) . ?
C12 H12A 0.99(4) . ?
C12 H12B 0.95(4) . ?
C13 C14 1.487(6) . ?
C13 H13A 1.00(4) . ?
C13 H13B 0.98(4) . ?
C14 H14A 0.96(4) . ?
C14 H14B 0.92(5) . ?
C15 C16 1.479(6) . ?
C15 H15A 0.93(4) . ?
C15 H15B 0.98(4) . ?
C16 H16A 0.94(4) . ?
C16 H16B 0.95(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C16 118.0(3) . . ?
C1 O1 K1 117.7(2) . . ?
C16 O1 K1 118.9(2) . . ?
C6 O2 C7 117.8(3) . . ?
C6 O2 K1 118.2(2) . . ?
C7 O2 K1 118.2(2) . . ?
C8 O3 C9 113.6(3) . . ?
C8 O3 K1 100.8(2) . . ?
C9 O3 K1 103.4(2) . . ?
C11 O4 C10 113.4(3) . . ?
C11 O4 K1 104.0(2) . . ?
C10 O4 K1 112.2(2) . . ?
C11 O4 K1 121.7(2) . 2_665 ?
C10 O4 K1 105.2(2) . 2_665 ?
K1 O4 K1 99.43(8) . 2_665 ?
C12 O5 C13 112.9(3) . . ?
C12 O5 K1 114.5(2) . . ?
C13 O5 K1 116.5(2) . . ?
C14 O6 C15 113.2(3) . . ?
C14 O6 K1 108.4(2) . . ?
C15 O6 K1 104.5(2) . . ?
I1 Cu3 I2 124.54(3) . 2_776 ?
I1 Cu3 I2 121.20(3) . . ?
I2 Cu3 I2 114.26(4) 2_776 . ?
I1 Cu3 Cu3 178.16(4) . 2_776 ?
I2 Cu3 Cu3 57.30(3) 2_776 2_776 ?
I2 Cu3 Cu3 56.96(3) . 2_776 ?
Cu3 I1 K1 101.59(3) . . ?
Cu3 I2 Cu3 65.74(4) 2_776 . ?
O5 K1 O1 122.28(8) . . ?
O5 K1 O2 177.58(9) . . ?
O1 K1 O2 57.01(8) . . ?
O5 K1 O3 120.44(8) . . ?
O1 K1 O3 117.15(8) . . ?
O2 K1 O3 60.50(8) . . ?
O5 K1 O6 61.59(8) . . ?
O1 K1 O6 60.69(7) . . ?
O2 K1 O6 117.61(8) . . ?
O3 K1 O6 176.39(8) . . ?
O5 K1 O4 63.01(8) . . ?
O1 K1 O4 157.03(9) . . ?
O2 K1 O4 118.65(8) . . ?
O3 K1 O4 61.00(8) . . ?
O6 K1 O4 119.65(8) . . ?
O5 K1 O4 95.54(8) . 2_665 ?
O1 K1 O4 76.69(8) . 2_665 ?
O2 K1 O4 86.55(8) . 2_665 ?
O3 K1 O4 94.02(8) . 2_665 ?
O6 K1 O4 82.69(8) . 2_665 ?
O4 K1 O4 80.57(8) . 2_665 ?
O5 K1 C8 136.04(10) . . ?
O1 K1 C8 99.61(10) . . ?
O2 K1 C8 43.92(9) . . ?
O3 K1 C8 24.50(9) . . ?
O6 K1 C8 155.90(10) . . ?
O4 K1 C8 84.02(9) . . ?
O4 K1 C8 107.45(10) 2_665 . ?
O5 K1 C9 97.59(10) . . ?
O1 K1 C9 140.01(10) . . ?
O2 K1 C9 83.03(10) . . ?
O3 K1 C9 23.90(9) . . ?
O6 K1 C9 158.83(10) . . ?
O4 K1 C9 44.58(9) . . ?
O4 K1 C9 104.53(10) 2_665 . ?
C8 K1 C9 41.08(11) . . ?
O5 K1 C15 81.74(10) . . ?
O1 K1 C15 42.62(9) . . ?
O2 K1 C15 96.98(10) . . ?
O3 K1 C15 156.11(10) . . ?
O6 K1 C15 23.55(9) . . ?
O4 K1 C15 142.88(10) . . ?
O4 K1 C15 92.30(10) 2_665 . ?
C8 K1 C15 132.37(11) . . ?
C9 K1 C15 163.13(12) . . ?
O5 K1 C11 42.51(9) . . ?
O1 K1 C11 162.49(10) . . ?
O2 K1 C11 138.63(9) . . ?
O3 K1 C11 78.19(9) . . ?
O6 K1 C11 103.51(9) . . ?
O4 K1 C11 23.39(9) . . ?
O4 K1 C11 94.64(9) 2_665 . ?
C8 K1 C11 97.50(11) . . ?
C9 K1 C11 56.59(11) . . ?
C15 K1 C11 124.21(11) . . ?
O5 K1 C14 41.97(9) . . ?
O1 K1 C14 81.42(9) . . ?
O2 K1 C14 136.68(9) . . ?
O3 K1 C14 160.59(10) . . ?
O6 K1 C14 22.46(9) . . ?
O4 K1 C14 104.35(9) . . ?
O4 K1 C14 95.94(10) 2_665 . ?
C8 K1 C14 156.24(12) . . ?
C9 K1 C14 136.71(11) . . ?
C15 K1 C14 39.78(10) . . ?
C11 K1 C14 84.43(10) . . ?
O1 C1 C2 124.7(4) . . ?
O1 C1 C6 115.9(3) . . ?
C2 C1 C6 119.3(4) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2A 120(3) . . ?
C3 C2 H2A 120(3) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3A 123(3) . . ?
C2 C3 H3A 117(3) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4A 121(3) . . ?
C5 C4 H4A 119(3) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5A 119(2) . . ?
C4 C5 H5A 121(2) . . ?
O2 C6 C5 124.6(4) . . ?
O2 C6 C1 115.6(3) . . ?
C5 C6 C1 119.8(4) . . ?
O2 C7 C8 107.2(3) . . ?
O2 C7 H7A 110(2) . . ?
C8 C7 H7A 111(2) . . ?
O2 C7 H7B 111(2) . . ?
C8 C7 H7B 108(2) . . ?
H7A C7 H7B 109(3) . . ?
O3 C8 C7 108.4(3) . . ?
O3 C8 K1 54.75(18) . . ?
C7 C8 K1 87.6(2) . . ?
O3 C8 H8A 110(2) . . ?
C7 C8 H8A 113(2) . . ?
K1 C8 H8A 74(2) . . ?
O3 C8 H8B 111(2) . . ?
C7 C8 H8B 108(2) . . ?
K1 C8 H8B 163(2) . . ?
H8A C8 H8B 106(3) . . ?
O3 C9 C10 108.3(3) . . ?
O3 C9 K1 52.66(18) . . ?
C10 C9 K1 86.9(2) . . ?
O3 C9 H9A 106(2) . . ?
C10 C9 H9A 110(2) . . ?
K1 C9 H9A 157(2) . . ?
O3 C9 H9B 112(3) . . ?
C10 C9 H9B 110(3) . . ?
K1 C9 H9B 76(3) . . ?
H9A C9 H9B 110(4) . . ?
O4 C10 C9 113.1(3) . . ?
O4 C10 H10A 111(3) . . ?
C9 C10 H10A 112(3) . . ?
O4 C10 H10B 107(2) . . ?
C9 C10 H10B 110(2) . . ?
H10A C10 H10B 105(3) . . ?
O4 C11 C12 108.9(3) . . ?
O4 C11 K1 52.64(18) . . ?
C12 C11 K1 78.7(2) . . ?
O4 C11 H11A 108(2) . . ?
C12 C11 H11A 111(2) . . ?
K1 C11 H11A 161(2) . . ?
O4 C11 H11B 112(2) . . ?
C12 C11 H11B 111(2) . . ?
K1 C11 H11B 85(2) . . ?
H11A C11 H11B 105(3) . . ?
O5 C12 C11 109.5(3) . . ?
O5 C12 K1 44.06(16) . . ?
C11 C12 K1 76.9(2) . . ?
O5 C12 H12A 110(2) . . ?
C11 C12 H12A 112(2) . . ?
K1 C12 H12A 153(2) . . ?
O5 C12 H12B 110(2) . . ?
C11 C12 H12B 112(2) . . ?
K1 C12 H12B 96(2) . . ?
H12A C12 H12B 104(3) . . ?
O5 C13 C14 108.4(3) . . ?
O5 C13 H13A 109(2) . . ?
C14 C13 H13A 108(2) . . ?
O5 C13 H13B 109(2) . . ?
C14 C13 H13B 110(2) . . ?
H13A C13 H13B 112(3) . . ?
O6 C14 C13 107.7(3) . . ?
O6 C14 K1 49.12(18) . . ?
C13 C14 K1 79.4(2) . . ?
O6 C14 H14A 108(2) . . ?
C13 C14 H14A 111(2) . . ?
K1 C14 H14A 82(2) . . ?
O6 C14 H14B 107(3) . . ?
C13 C14 H14B 113(3) . . ?
K1 C14 H14B 156(3) . . ?
H14A C14 H14B 111(4) . . ?
O6 C15 C16 108.6(3) . . ?
O6 C15 K1 51.94(18) . . ?
C16 C15 K1 84.7(2) . . ?
O6 C15 H15A 109(2) . . ?
C16 C15 H15A 110(2) . . ?
K1 C15 H15A 160(2) . . ?
O6 C15 H15B 109(2) . . ?
C16 C15 H15B 113(2) . . ?
K1 C15 H15B 77(2) . . ?
H15A C15 H15B 107(3) . . ?
O1 C16 C15 107.4(3) . . ?
O1 C16 H16A 110(2) . . ?
C15 C16 H16A 112(2) . . ?
O1 C16 H16B 110(2) . . ?
C15 C16 H16B 113(2) . . ?
H16A C16 H16B 105(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 989696'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 Br4 Cu2 K2 O12'
_chemical_formula_weight         1149.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9380(12)
_cell_length_b                   17.818(2)
_cell_length_c                   12.4460(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.936(2)
_cell_angle_gamma                90.00
_cell_volume                     2163.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2595
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    4.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2375
_exptl_absorpt_correction_T_max  0.2777
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11955
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3830
_reflns_number_gt                2636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3830
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.43788(7) 0.06259(4) 0.35939(6) 0.0435(2) Uani 1 1 d . . .
O1 O 0.4803(2) -0.00853(11) 0.17458(18) 0.0458(6) Uani 1 1 d . . .
O2 O 0.3004(2) -0.07001(13) 0.29877(19) 0.0542(6) Uani 1 1 d . . .
O3 O 0.2990(2) -0.01079(13) 0.51407(19) 0.0512(6) Uani 1 1 d . . .
O4 O 0.3533(2) 0.14561(12) 0.51376(17) 0.0492(6) Uani 1 1 d . . .
O5 O 0.5501(2) 0.20255(12) 0.40183(17) 0.0478(6) Uani 1 1 d . . .
O6 O 0.6145(2) 0.11273(12) 0.23490(17) 0.0460(6) Uani 1 1 d . . .
Cu1 Cu 0.09977(5) 0.19711(3) 0.35150(4) 0.06621(17) Uani 1 1 d . . .
Br1 Br 0.18275(5) 0.15530(3) 0.20883(4) 0.08108(18) Uani 1 1 d . . .
Br2 Br 0.00427(5) 0.24005(2) 0.48668(4) 0.06987(16) Uani 1 1 d . . .
C1 C 0.6083(4) -0.00365(19) 0.1478(2) 0.0445(9) Uani 1 1 d . . .
C2 C 0.6657(4) -0.0580(2) 0.0916(3) 0.0597(10) Uani 1 1 d . . .
H2 H 0.6168 -0.1012 0.0669 0.072 Uiso 1 1 calc R . .
C3 C 0.7977(5) -0.0473(3) 0.0723(3) 0.0741(13) Uani 1 1 d . . .
H3 H 0.8372 -0.0839 0.0349 0.089 Uiso 1 1 calc R . .
C4 C 0.8698(5) 0.0158(3) 0.1072(3) 0.0742(13) Uani 1 1 d . . .
H4 H 0.9580 0.0220 0.0936 0.089 Uiso 1 1 calc R . .
C5 C 0.8122(4) 0.0709(2) 0.1628(3) 0.0577(10) Uani 1 1 d . . .
H5 H 0.8618 0.1140 0.1869 0.069 Uiso 1 1 calc R . .
C6 C 0.6810(3) 0.0617(2) 0.1824(2) 0.0432(8) Uani 1 1 d . . .
C7 C 0.4005(4) -0.07442(19) 0.1413(3) 0.0533(10) Uani 1 1 d . . .
H7A H 0.4498 -0.1189 0.1716 0.064 Uiso 1 1 calc R . .
H7B H 0.3815 -0.0786 0.0622 0.064 Uiso 1 1 calc R . .
C8 C 0.2702(4) -0.0671(2) 0.1829(3) 0.0589(10) Uani 1 1 d . . .
H8A H 0.2261 -0.0199 0.1588 0.071 Uiso 1 1 calc R . .
H8B H 0.2084 -0.1076 0.1544 0.071 Uiso 1 1 calc R . .
C9 C 0.1799(4) -0.0681(2) 0.3456(3) 0.0665(11) Uani 1 1 d . . .
H9A H 0.1198 -0.1094 0.3177 0.080 Uiso 1 1 calc R . .
H9B H 0.1309 -0.0215 0.3268 0.080 Uiso 1 1 calc R . .
C10 C 0.2224(4) -0.0744(2) 0.4661(3) 0.0633(11) Uani 1 1 d . . .
H10A H 0.1414 -0.0800 0.4983 0.076 Uiso 1 1 calc R . .
H10B H 0.2778 -0.1192 0.4833 0.076 Uiso 1 1 calc R . .
C11 C 0.2175(4) 0.0445(2) 0.5533(3) 0.0577(10) Uani 1 1 d . . .
H11A H 0.1732 0.0229 0.6092 0.069 Uiso 1 1 calc R . .
H11B H 0.1467 0.0619 0.4939 0.069 Uiso 1 1 calc R . .
C12 C 0.3052(4) 0.1088(2) 0.6000(3) 0.0593(10) Uani 1 1 d . . .
H12A H 0.2526 0.1434 0.6358 0.071 Uiso 1 1 calc R . .
H12B H 0.3821 0.0908 0.6539 0.071 Uiso 1 1 calc R . .
C13 C 0.4309(4) 0.2108(2) 0.5493(3) 0.0587(10) Uani 1 1 d . . .
H13A H 0.5146 0.1970 0.5991 0.070 Uiso 1 1 calc R . .
H13B H 0.3786 0.2440 0.5875 0.070 Uiso 1 1 calc R . .
C14 C 0.4645(4) 0.2494(2) 0.4519(3) 0.0578(10) Uani 1 1 d . . .
H14A H 0.3808 0.2605 0.4002 0.069 Uiso 1 1 calc R . .
H14B H 0.5109 0.2964 0.4738 0.069 Uiso 1 1 calc R . .
C15 C 0.5800(4) 0.23375(19) 0.3043(3) 0.0571(10) Uani 1 1 d . . .
H15A H 0.6191 0.2834 0.3187 0.069 Uiso 1 1 calc R . .
H15B H 0.4965 0.2382 0.2498 0.069 Uiso 1 1 calc R . .
C16 C 0.6792(4) 0.18383(19) 0.2627(3) 0.0525(10) Uani 1 1 d . . .
H16A H 0.7058 0.2060 0.1987 0.063 Uiso 1 1 calc R . .
H16B H 0.7609 0.1773 0.3184 0.063 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O4 2.683(2) . ?
K1 O6 2.704(2) . ?
K1 O1 2.728(2) . ?
K1 O5 2.742(2) . ?
K1 O2 2.762(2) . ?
K1 O3 2.886(2) . ?
K1 O3 2.934(3) 3_656 ?
K1 Br1 3.2964(9) . ?
K1 K1 4.1365(15) 3_656 ?
O1 C1 1.378(4) . ?
O1 C7 1.433(4) . ?
O2 C8 1.418(4) . ?
O2 C9 1.428(4) . ?
O3 C11 1.420(4) . ?
O3 C10 1.432(4) . ?
O3 K1 2.934(3) 3_656 ?
O4 C13 1.418(4) . ?
O4 C12 1.417(4) . ?
O5 C14 1.419(4) . ?
O5 C15 1.417(4) . ?
O6 C6 1.362(4) . ?
O6 C16 1.433(4) . ?
Cu1 Br2 2.2187(7) . ?
Cu1 Br1 2.2234(7) . ?
C1 C2 1.380(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.390(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.487(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.483(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.489(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.486(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.492(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O6 123.63(7) . . ?
O4 K1 O1 168.35(8) . . ?
O6 K1 O1 56.59(7) . . ?
O4 K1 O5 62.10(7) . . ?
O6 K1 O5 61.66(7) . . ?
O1 K1 O5 117.55(7) . . ?
O4 K1 O2 117.47(7) . . ?
O6 K1 O2 117.86(7) . . ?
O1 K1 O2 61.30(7) . . ?
O5 K1 O2 173.12(8) . . ?
O4 K1 O3 61.16(7) . . ?
O6 K1 O3 167.56(7) . . ?
O1 K1 O3 121.46(7) . . ?
O5 K1 O3 120.81(7) . . ?
O2 K1 O3 61.33(7) . . ?
O4 K1 O3 99.06(7) . 3_656 ?
O6 K1 O3 78.59(7) . 3_656 ?
O1 K1 O3 92.40(7) . 3_656 ?
O5 K1 O3 83.92(7) . 3_656 ?
O2 K1 O3 102.82(7) . 3_656 ?
O3 K1 O3 89.42(7) . 3_656 ?
O4 K1 Br1 79.58(5) . . ?
O6 K1 Br1 91.24(5) . . ?
O1 K1 Br1 88.78(5) . . ?
O5 K1 Br1 83.96(5) . . ?
O2 K1 Br1 89.21(6) . . ?
O3 K1 Br1 101.10(5) . . ?
O3 K1 Br1 166.88(5) 3_656 . ?
O4 K1 K1 77.01(5) . 3_656 ?
O6 K1 K1 122.75(6) . 3_656 ?
O1 K1 K1 113.19(5) . 3_656 ?
O5 K1 K1 106.39(5) . 3_656 ?
O2 K1 K1 79.78(5) . 3_656 ?
O3 K1 K1 45.18(5) . 3_656 ?
O3 K1 K1 44.24(5) 3_656 3_656 ?
Br1 K1 K1 145.60(3) . 3_656 ?
C1 O1 C7 117.9(3) . . ?
C1 O1 K1 118.18(19) . . ?
C7 O1 K1 117.28(18) . . ?
C8 O2 C9 112.5(3) . . ?
C8 O2 K1 104.19(18) . . ?
C9 O2 K1 106.1(2) . . ?
C11 O3 C10 113.6(3) . . ?
C11 O3 K1 106.96(19) . . ?
C10 O3 K1 111.38(19) . . ?
C11 O3 K1 122.8(2) . 3_656 ?
C10 O3 K1 108.9(2) . 3_656 ?
K1 O3 K1 90.58(7) . 3_656 ?
C13 O4 C12 112.6(3) . . ?
C13 O4 K1 116.68(19) . . ?
C12 O4 K1 119.0(2) . . ?
C14 O5 C15 112.7(3) . . ?
C14 O5 K1 111.34(19) . . ?
C15 O5 K1 109.60(18) . . ?
C6 O6 C16 118.0(3) . . ?
C6 O6 K1 118.77(19) . . ?
C16 O6 K1 117.67(18) . . ?
Br2 Cu1 Br1 176.34(3) . . ?
Cu1 Br1 K1 94.34(2) . . ?
C2 C1 O1 124.6(3) . . ?
C2 C1 C6 120.2(3) . . ?
O1 C1 C6 115.2(3) . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O6 C6 C5 124.4(3) . . ?
O6 C6 C1 115.8(3) . . ?
C5 C6 C1 119.7(3) . . ?
O1 C7 C8 107.4(3) . . ?
O1 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O2 C8 C7 108.7(3) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 C10 108.1(3) . . ?
O2 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O2 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O3 C10 C9 112.8(3) . . ?
O3 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
O3 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O3 C11 C12 109.8(3) . . ?
O3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O4 C12 C11 108.5(3) . . ?
O4 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O4 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O4 C13 C14 108.6(3) . . ?
O4 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O5 C14 C13 109.4(3) . . ?
O5 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O5 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C16 108.8(3) . . ?
O5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O6 C16 C15 108.4(3) . . ?
O6 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O6 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 989697'
